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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions

Samantha Weerasinghe1, Paul E Smith

  • 1Department of Chemistry, University of Ruhuna, Matara, Sri Lanka.

The Journal of Physical Chemistry. B
|July 21, 2006
PubMed

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